5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H31F5N6O3 — CID 166499944

IUPAC5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc([C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C(C)C)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O
InChIInChI=1S/C26H31F5N6O3/c1-13(2)22(35-19(38)6-9-26(29,30)31)16-10-18-34-17(12-37(18)33-11-16)21(15-4-7-25(27,28)8-5-15)23-20(24(32)39)14(3)36-40-23/h10-13,15,21-22H,4-9H2,1-3H3,(H2,32,39)(H,35,38)/t21-,22?/m0/s1
InChIKeyPUDRKDMCDVNJOX-HMTLIYDFSA-N
MW570.56 g/mol
LogP5.24
Rot. Bonds9

About 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide

5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 166499944) has the molecular formula C26H31F5N6O3 and a molecular weight of 570.56 g/mol. Its IUPAC name is 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID166499944
Molecular FormulaC26H31F5N6O3
Molecular Weight570.56 g/mol
Exact Mass570.24
IUPAC Name5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc([C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C(C)C)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O
InChIInChI=1S/C26H31F5N6O3/c1-13(2)22(35-19(38)6-9-26(29,30)31)16-10-18-34-17(12-37(18)33-11-16)21(15-4-7-25(27,28)8-5-15)23-20(24(32)39)14(3)36-40-23/h10-13,15,21-22H,4-9H2,1-3H3,(H2,32,39)(H,35,38)/t21-,22?/m0/s1
InChIKeyPUDRKDMCDVNJOX-HMTLIYDFSA-N
XLogP5.24
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 166499944) is 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1noc([C@H](c2cn3ncc(C(NC(=O)CCC(F)(F)F)C(C)C)cc3n2)C2CCC(F)(F)CC2)c1C(N)=O.
What is the InChIKey of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PUDRKDMCDVNJOX-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H31F5N6O3/c1-13(2)22(35-19(38)6-9-26(29,30)31)16-10-18-34-17(12-37(18)33-11-16)21(15-4-7-25(27,28)8-5-15)23-20(24(32)39)14(3)36-40-23/h10-13,15,21-22H,4-9H2,1-3H3,(H2,32,39)(H,35,38)/t21-,22?/m0/s1.
What are the key properties of 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide?
5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 570.56 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(S)-(4,4-difluorocyclohexyl)-[7-[2-methyl-1-(4,4,4-trifluorobutanoylamino)propyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 166499944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).